Structural, electronic and optical properties of oxygen and Mn substituted ZnIn₂Te₄chalcopyrite semiconductors

Abstract

Study of structural, electronic and optical properties of oxygen and Mn substituted ZnIn 2 T e 4 are carried out by DFT based first principle calculation using TB-LMTO method. They are found to be direct band gap semiconductors with band gaps 0.68 eV and 1.3 eV respectively. We have made a comparative calculation of real and imaginary part of the dielectric functions of both ZnOIn 2 T e 4 and ZnM nIn 2 T e 4 . We have also calculated the static refractive index for both the compounds. Refractive index and absorption co-efficients are plotted for both the systems for better understanding. We have found that the substitution of oxygen and Mn in ZnIn 2 T e 4 shift the major absorption peaks towards lower energy. Absorption peaks are maximum at energy 1.2 eV and 2.80 eV for ZnOIn 2 T e 4 and ZnM nIn 2 T e 4 respectively.